1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride

C26H24ClN5 — CID 45262269

IUPAC1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride
SMILESCl.c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
InChIInChI=1S/C26H23N5.ClH/c1-2-4-24-23(3-1)25(19-5-9-21(10-6-19)30-15-13-27-17-30)29-26(24)20-7-11-22(12-8-20)31-16-14-28-18-31;/h5-18,29H,1-4H2;1H
InChIKeyXMCXSMNWYNIVCS-UHFFFAOYSA-N
MW441.97 g/mol
LogP6.02
Rot. Bonds4

About 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride

1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride (PubChem CID 45262269) has the molecular formula C26H24ClN5 and a molecular weight of 441.97 g/mol. Its IUPAC name is 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride.

Molecular Properties

Compound Name1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride
PubChem CID45262269
Molecular FormulaC26H24ClN5
Molecular Weight441.97 g/mol
Exact Mass441.17
IUPAC Name1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride
SMILESCl.c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1
InChIInChI=1S/C26H23N5.ClH/c1-2-4-24-23(3-1)25(19-5-9-21(10-6-19)30-15-13-27-17-30)29-26(24)20-7-11-22(12-8-20)31-16-14-28-18-31;/h5-18,29H,1-4H2;1H
InChIKeyXMCXSMNWYNIVCS-UHFFFAOYSA-N
XLogP6.02
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride?
The IUPAC name of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride (CID 45262269) is 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride.
What is the SMILES notation for 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride?
The canonical SMILES for 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride is Cl.c1cn(-c2ccc(-c3[nH]c(-c4ccc(-n5ccnc5)cc4)c4c3CCCC4)cc2)cn1.
What is the InChIKey of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride?
The InChIKey is XMCXSMNWYNIVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5.ClH/c1-2-4-24-23(3-1)25(19-5-9-21(10-6-19)30-15-13-27-17-30)29-26(24)20-7-11-22(12-8-20)31-16-14-28-18-31;/h5-18,29H,1-4H2;1H.
What are the key properties of 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride?
1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride has a molecular weight of 441.97 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-imidazol-1-ylphenyl)-4,5,6,7-tetrahydro-2H-isoindole;hydrochloride is sourced from PubChem (CID 45262269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).